Chemical Components in the PDB

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O8Y : Summary

Code

O8Y

One-letter code

X

Molecule name

hexanal

Systematic names

ProgramVersionName
ACDLabs 12.01 hexanal
OpenEye OEToolkits 2.0.7 hexanal

Formula

C6 H12 O

Formal charge

0

Molecular weight

100.159 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CC=O)CCC
SMILES CACTVS 3.385 CCCCCC=O
SMILES OpenEye OEToolkits 2.0.7 CCCCCC=O
Canonical SMILES CACTVS 3.385 CCCCCC=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCC=O

IUPAC InChI

InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3

IUPAC InChI key

JARKCYVAAOWBJS-UHFFFAOYSA-N
O8Y

wwPDB Information

Atom count

19 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-18

Last modified at

2020-05-01

Status

Released

Obsoleted

Not Assigned